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DOE OSTI · 3009432

Elucidating the Solvation Structures and Dynamics in Iron-Based TFSI – Aqueous Systems

Nguyen, Huong T. D. [Northern Illinois Univ., DeKalb, IL (United States)] (ORCID:0000000279659742)·Sethuraman, Vaidyanathan Mathamangalath [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000216635866)·Rai, Lalita [Northern Illinois Univ., DeKalb, IL (United States)]·Lyu, Xingyi [Northern Illinois Univ., DeKalb, IL (United States)] (ORCID:0000000257812486)·Zhang, Yugang [Brookhaven National Laboratory (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)] (ORCID:0000000278321475)·Cheng, Lei [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000239021680)·Li, Tao [Northern Illinois Univ., DeKalb, IL (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)] (ORCID:0000000249134486)
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Abstract

This study investigates the solvation structures and dynamics of bis(trifluoromethanesulfonyl)imide (TFSI – )-based aqueous electrolytes, focusing on Fe(TFSI) 2 and Fe(TFSI) 3 . Using advanced characterization techniques, including small-angle X-ray scattering, molecular dynamics simulations, Raman spectroscopy, Fourier-transform infrared spectroscopy, and nuclear magnetic resonance, we elucidate how the electrolyte concentration influences ion association, solvation structures, and transport properties. Furthermore, our findings show that higher electrolyte concentrations promote the formation of contact ion pairs and anion networks, leading to reduced ion mobility and altered hydrogen-bonding dynamics. These insights provide a deeper understanding of solvation phenomena in TFSI-based electrolytes and contribute to the development of efficient and environmentally friendly iron electrodeposition processes.

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75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITYAnionsMoleculesScatteringSolution chemistrySolvation

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Nguyen, Huong T. D. [Northern Illinois Univ., DeKalb, IL (United States)] (ORCID:0000000279659742), Sethuraman, Vaidyanathan Mathamangalath [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000216635866), Rai, Lalita [Northern Illinois Univ., DeKalb, IL (United States)], Lyu, Xingyi [Northern Illinois Univ., DeKalb, IL (United States)] (ORCID:0000000257812486), Zhang, Yugang [Brookhaven National Laboratory (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)] (ORCID:0000000278321475), Cheng, Lei [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000239021680), Li, Tao [Northern Illinois Univ., DeKalb, IL (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)] (ORCID:0000000249134486). 2025-09-10. Elucidating the Solvation Structures and Dynamics in Iron-Based TFSI – Aqueous Systems. https://doi.org/10.1021/acs.chemmater.5c01668

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